tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine

C76H101Cl5N20O6 — CID 158446144

IUPACtert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CN)C1.CC(C)(C)OC(=O)N1CC[C@@H](CNc2ccnc(Nc3cccc(Cl)c3)n2)C1.CC(C)(C)OC(=O)N1CC[C@@H](CNc2ccnc(Nc3cccc(Cl)c3)n2)C1.CN1CC[C@@H](CNc2ccnc(Nc3cccc(Cl)c3)n2)C1.Clc1cccc(NC2=NC(Cl)C=CN2)c1
InChIInChI=1S/2C20H26ClN5O2.C16H20ClN5.C10H9Cl2N3.C10H20N2O2/c2*1-20(2,3)28-19(27)26-10-8-14(13-26)12-23-17-7-9-22-18(25-17)24-16-6-4-5-15(21)11-16;1-22-8-6-12(11-22)10-19-15-5-7-18-16(21-15)20-14-4-2-3-13(17)9-14;11-7-2-1-3-8(6-7)14-10-13-5-4-9(12)15-10;1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h2*4-7,9,11,14H,8,10,12-13H2,1-3H3,(H2,22,23,24,25);2-5,7,9,12H,6,8,10-11H2,1H3,(H2,18,19,20,21);1-6,9H,(H2,13,14,15);8H,4-7,11H2,1-3H3/t2*14-;12-;;8-/m000.0/s1
InChIKeyHDKMZBWKLYGEJN-BNAXHZDNSA-N
MW1568.04 g/mol
LogP16.31
Rot. Bonds17

About tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine

tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 158446144) has the molecular formula C76H101Cl5N20O6 and a molecular weight of 1568.04 g/mol. Its IUPAC name is tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Nametert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine
PubChem CID158446144
Molecular FormulaC76H101Cl5N20O6
Molecular Weight1568.04 g/mol
Exact Mass1564.67
IUPAC Nametert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CN)C1.CC(C)(C)OC(=O)N1CC[C@@H](CNc2ccnc(Nc3cccc(Cl)c3)n2)C1.CC(C)(C)OC(=O)N1CC[C@@H](CNc2ccnc(Nc3cccc(Cl)c3)n2)C1.CN1CC[C@@H](CNc2ccnc(Nc3cccc(Cl)c3)n2)C1.Clc1cccc(NC2=NC(Cl)C=CN2)c1
InChIInChI=1S/2C20H26ClN5O2.C16H20ClN5.C10H9Cl2N3.C10H20N2O2/c2*1-20(2,3)28-19(27)26-10-8-14(13-26)12-23-17-7-9-22-18(25-17)24-16-6-4-5-15(21)11-16;1-22-8-6-12(11-22)10-19-15-5-7-18-16(21-15)20-14-4-2-3-13(17)9-14;11-7-2-1-3-8(6-7)14-10-13-5-4-9(12)15-10;1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h2*4-7,9,11,14H,8,10,12-13H2,1-3H3,(H2,22,23,24,25);2-5,7,9,12H,6,8,10-11H2,1H3,(H2,18,19,20,21);1-6,9H,(H2,13,14,15);8H,4-7,11H2,1-3H3/t2*14-;12-;;8-/m000.0/s1
InChIKeyHDKMZBWKLYGEJN-BNAXHZDNSA-N
XLogP16.31
TPSA303.82 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001568.04
LogP ≤ 516.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;N-(2-chloro-4-isocyanophenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;propan-2-yl carbonochloridate;propan-2-yl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 157800414
tert-butyl 1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide;N-(3-chlorophenyl)-3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide;methane;1-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 157881628
tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-2-[(3-chlorophenyl)methyl]-1,4-dihydropyrimidine;2-[(3-chlorophenyl)methyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidin-4-amine
CID 157894692
tert-butyl 1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide;N-(3-chlorophenyl)-3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide;1-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 158416449
tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
CID 158591914
tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine;methane
CID 158854897
Tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 159525433
tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
CID 160432669
tert-butyl (2S)-2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate;2-N-(3-chlorophenyl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
CID 160997485
tert-butyl N-(2-chloro-4-pyridinyl)carbamate;tert-butyl N-(2-pyrrol-1-yl-4-pyridinyl)carbamate;1H-pyrrole;2-pyrrol-1-ylpyridin-4-amine
CID 161481489
tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;bis(tert-butyl 2-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-(piperidin-2-ylmethyl)pyrimidine-2,4-diamine
CID 161654284
tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-2-[(3-chlorophenyl)methyl]-1,4-dihydropyrimidine;2-[(3-chlorophenyl)methyl]-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 161712911

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine (CID 158446144) is tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine is CC(C)(C)OC(=O)N1CC[C@@H](CN)C1.CC(C)(C)OC(=O)N1CC[C@@H](CNc2ccnc(Nc3cccc(Cl)c3)n2)C1.CC(C)(C)OC(=O)N1CC[C@@H](CNc2ccnc(Nc3cccc(Cl)c3)n2)C1.CN1CC[C@@H](CNc2ccnc(Nc3cccc(Cl)c3)n2)C1.Clc1cccc(NC2=NC(Cl)C=CN2)c1.
What is the InChIKey of tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is HDKMZBWKLYGEJN-BNAXHZDNSA-N. The full InChI is InChI=1S/2C20H26ClN5O2.C16H20ClN5.C10H9Cl2N3.C10H20N2O2/c2*1-20(2,3)28-19(27)26-10-8-14(13-26)12-23-17-7-9-22-18(25-17)24-16-6-4-5-15(21)11-16;1-22-8-6-12(11-22)10-19-15-5-7-18-16(21-15)20-14-4-2-3-13(17)9-14;11-7-2-1-3-8(6-7)14-10-13-5-4-9(12)15-10;1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h2*4-7,9,11,14H,8,10,12-13H2,1-3H3,(H2,22,23,24,25);2-5,7,9,12H,6,8,10-11H2,1H3,(H2,18,19,20,21);1-6,9H,(H2,13,14,15);8H,4-7,11H2,1-3H3/t2*14-;12-;;8-/m000.0/s1.
What are the key properties of tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine?
tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 1568.04 g/mol, XLogP of 16.31, 17 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (3S)-3-[[[2-(3-chloroanilino)pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-N-(3-chlorophenyl)-1,4-dihydropyrimidin-2-amine;2-N-(3-chlorophenyl)-4-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158446144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).